1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C13H22F3NO3 — CID 103147980

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)9-18-4-2-11(17)10-1-5-20-12(7-10)3-6-19-8-12/h10-11H,1-9,17H2
InChIKeyNYMHSKNTEBWHRF-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.87
Rot. Bonds5

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103147980) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103147980
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)C1CCOC2(CCOC2)C1
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)9-18-4-2-11(17)10-1-5-20-12(7-10)3-6-19-8-12/h10-11H,1-9,17H2
InChIKeyNYMHSKNTEBWHRF-UHFFFAOYSA-N
XLogP1.87
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-Dioxaspiro[4.5]decan-9-amine
CID 64105379
N-(2,2,2-trifluoroethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897804
N-(3,3,3-trifluoropropyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79904036
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 79914459
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-3,3,3-trifluoropropan-1-amine
CID 79914929
3,3,3-Trifluoro-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-amine
CID 79915034
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 79915155
1-(1,9-Dioxaspiro[5.5]undecan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 79915271
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 79915391
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-4,4,4-trifluorobutan-1-amine
CID 79953297
4,4,4-Trifluoro-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-amine
CID 79953439
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 79953929

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103147980) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is NC(CCOCC(F)(F)F)C1CCOC2(CCOC2)C1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is NYMHSKNTEBWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c14-13(15,16)9-18-4-2-11(17)10-1-5-20-12(7-10)3-6-19-8-12/h10-11H,1-9,17H2.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 297.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103147980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).